CID 3069179

4-(3,4,5-trimethoxyphenyl)-4-oxo-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C13H16O7
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CC(C(=O)O)O
InChI
InChI=1S/C13H16O7/c1-18-10-4-7(5-11(19-2)12(10)20-3)8(14)6-9(15)13(16)17/h4-5,9,15H,6H2,1-3H3,(H,16,17)
InChIKey
LZXVMAHYXAJXNC-UHFFFAOYSA-N
Compound name
2-hydroxy-4-oxo-4-(3,4,5-trimethoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

284.0896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09688 158.8
[M+Na]+ 307.07882 165.5
[M-H]- 283.08232 160.1
[M+NH4]+ 302.12342 173.2
[M+K]+ 323.05276 165.5
[M+H-H2O]+ 267.08686 152.6
[M+HCOO]- 329.08780 177.9
[M+CH3COO]- 343.10345 197.7
[M+Na-2H]- 305.06427 158.6
[M]+ 284.08905 164.5
[M]- 284.09015 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe